1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one

C23H32O7SSi2 — CID 19070355

IUPAC1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one
SMILESCO[Si](CCc1cccc2sc3cccc(CC[Si](OC)(OC)OC)c3c(=O)c12)(OC)OC
InChIInChI=1S/C23H32O7SSi2/c1-25-32(26-2,27-3)15-13-17-9-7-11-19-21(17)23(24)22-18(10-8-12-20(22)31-19)14-16-33(28-4,29-5)30-6/h7-12H,13-16H2,1-6H3
InChIKeyFJRHWZSCDLYXEE-UHFFFAOYSA-N
MW508.74 g/mol
LogP4.26
Rot. Bonds12

About 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one

1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one (PubChem CID 19070355) has the molecular formula C23H32O7SSi2 and a molecular weight of 508.74 g/mol. Its IUPAC name is 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one.

Molecular Properties

Compound Name1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one
PubChem CID19070355
Molecular FormulaC23H32O7SSi2
Molecular Weight508.74 g/mol
Exact Mass508.14
IUPAC Name1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one
SMILESCO[Si](CCc1cccc2sc3cccc(CC[Si](OC)(OC)OC)c3c(=O)c12)(OC)OC
InChIInChI=1S/C23H32O7SSi2/c1-25-32(26-2,27-3)15-13-17-9-7-11-19-21(17)23(24)22-18(10-8-12-20(22)31-19)14-16-33(28-4,29-5)30-6/h7-12H,13-16H2,1-6H3
InChIKeyFJRHWZSCDLYXEE-UHFFFAOYSA-N
XLogP4.26
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one?
The IUPAC name of 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one (CID 19070355) is 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one.
What is the SMILES notation for 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one?
The canonical SMILES for 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one is CO[Si](CCc1cccc2sc3cccc(CC[Si](OC)(OC)OC)c3c(=O)c12)(OC)OC.
What is the InChIKey of 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one?
The InChIKey is FJRHWZSCDLYXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7SSi2/c1-25-32(26-2,27-3)15-13-17-9-7-11-19-21(17)23(24)22-18(10-8-12-20(22)31-19)14-16-33(28-4,29-5)30-6/h7-12H,13-16H2,1-6H3.
What are the key properties of 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one?
1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one has a molecular weight of 508.74 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one is sourced from PubChem (CID 19070355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).